CID 166225

72139-17-4

Structural Information

Molecular Formula
C25H16ClF2N5O8S2
SMILES
CC1=C(C=C(C=C1NC2=C(C(=NC(=N2)F)F)Cl)S(=O)(=O)O)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O
InChI
InChI=1S/C25H16ClF2N5O8S2/c1-9-13(6-10(42(36,37)38)7-14(9)31-24-19(26)23(27)32-25(28)33-24)30-15-8-16(43(39,40)41)20(29)18-17(15)21(34)11-4-2-3-5-12(11)22(18)35/h2-8,30H,29H2,1H3,(H,31,32,33)(H,36,37,38)(H,39,40,41)
InChIKey
FZCBCMHQIMEHHT-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

651.0097 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.01698 238.5
[M+Na]+ 673.99892 246.9
[M-H]- 650.00242 241.7
[M+NH4]+ 669.04352 237.2
[M+K]+ 689.97286 240.5
[M+H-H2O]+ 634.00696 229.1
[M+HCOO]- 696.00790 237.1
[M+CH3COO]- 710.02355 269.7
[M+Na-2H]- 671.98437 245.0
[M]+ 651.00915 243.9
[M]- 651.01025 243.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.